Crystallography Open Database

Information card for entry 1556663

Preview

Coordinates	1556663.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bromo-(6-tert-butyl-4-methyl-3(2H)-pyridazine-thionato-S)-[hydri- do-tris(6-tert-butyl-4-methyl-3(2H)-pyridazine-thionato-H,S,S')-borate]-zinc
Chemical name	bromo-(6-tert-butyl-4-methyl-3(2H)-pyridazine-thionato-S)-[hydri- do-tris(6-tert-butyl-4-methyl-3(2H)-pyridazine-thionato-H,S,S')-borate]-zinc
Formula	C36 H54 B Br N8 S4 Zn
Calculated formula	C36 H54 B Br N8 S4 Zn
SMILES	[Zn]12(Br)([H][B](n3nc(cc(c3=[S]1)C)C(C)(C)C)(n1nc(cc(c1=[S]2)C)C(C)(C)C)n1nc(cc(c1=S)C)C(C)(C)C)[S]=c1[nH]nc(cc1C)C(C)(C)C
Title of publication	Mono- and Hexanuclear Zinc Halide Complexes with Soft Thiopyridazine Based Scorpionate Ligands
Authors of publication	Tuchler, M.; Rambock, M.; Glanzer, S.; Zangger, K.; Belaj, F.; Mosch-Zanetti, N.C.
Journal of publication	Inorganics
Year of publication	2019
Journal volume	7
Pages of publication	24
a	16.6456 ± 0.0019 Å
b	16.9851 ± 0.0019 Å
c	34.357 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	9713.7 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0975
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.116
Weighted residual factors for all reflections included in the refinement	0.1315
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245381 (current)	2019-12-19	cif/ Adding structures of 1556661, 1556662, 1556663 via cif-deposit CGI script.	1556663.cif